FMO DATABASE

FMODB ID: 394YL

Calculation Name: 5IP1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IP1

Chain ID: A

ChEMBL ID:

UniProt ID: F4ZD19

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2961653.395156
FMO2-HF: Nuclear repulsion	2864275.998997
FMO2-HF: Total energy	-97377.396159
FMO2-MP2: Total energy	-97658.465211

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.815	1.831	0.019	-1.288	-1.377	0.004

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.019

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	VAL	0	-0.015	-0.005	3.473	-2.059	0.146	0.021	-1.235	-0.991	0.004
4	A	5	LYS	1	0.819	0.890	5.964	1.023	1.023	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.009	0.010	9.573	-0.134	-0.134	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.031	-0.047	12.318	0.073	0.073	0.000	0.000	0.000	0.000
7	A	8	LYS	1	1.005	1.002	14.268	0.284	0.284	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.843	-0.914	14.194	-0.521	-0.521	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.009	-0.008	9.733	-0.136	-0.136	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.019	0.002	11.393	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.011	0.001	13.929	0.022	0.022	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.023	0.015	10.631	0.038	0.038	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.006	-0.008	9.170	0.024	0.024	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.035	-0.010	11.446	0.103	0.103	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.073	-0.055	14.122	0.075	0.075	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.002	0.009	10.518	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.020	0.021	11.889	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.865	0.919	6.263	1.237	1.237	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.884	-0.930	5.240	-0.676	-0.676	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.035	-0.024	4.372	-1.505	-1.310	-0.001	-0.031	-0.163	0.000
21	A	22	GLU	-1	-0.819	-0.894	4.731	1.581	1.827	-0.001	-0.022	-0.223	0.000
22	A	23	PHE	0	-0.002	-0.010	6.172	-0.590	-0.590	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.766	-0.868	7.803	0.027	0.027	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.883	-0.930	8.616	0.043	0.043	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.153	-0.093	11.612	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.099	0.050	14.180	-0.061	-0.061	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.015	-0.015	17.649	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.012	-0.004	17.576	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.043	-0.016	21.260	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.041	0.027	20.976	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.055	-0.026	23.135	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	33	ASN	0	0.072	0.025	26.067	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	PHE	0	-0.014	-0.019	29.043	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.889	0.942	31.789	0.014	0.014	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.022	0.012	31.716	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.071	0.028	31.725	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	CYS	0	-0.041	-0.021	33.747	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.008	-0.005	36.873	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.919	-0.951	33.648	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.089	-0.060	35.332	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.007	0.010	39.131	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.816	-0.912	41.860	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	44	GLN	0	-0.023	0.005	41.310	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.016	-0.032	40.597	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.852	0.911	44.158	0.031	0.031	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.866	0.941	44.451	0.052	0.052	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.056	-0.009	43.272	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.060	0.035	48.699	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.114	0.059	50.239	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.057	0.023	50.871	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.026	0.022	48.950	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.050	-0.004	46.480	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.031	0.016	46.627	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.005	-0.021	48.604	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.000	-0.006	39.312	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.021	-0.021	43.768	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.832	0.936	45.052	0.037	0.037	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.030	-0.020	45.874	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.852	0.926	36.586	0.061	0.061	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.067	0.007	39.373	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.005	0.000	40.231	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.036	0.022	40.697	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.074	-0.029	33.557	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.935	0.964	36.542	0.074	0.074	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.069	0.043	37.716	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.059	-0.026	35.483	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.875	0.935	31.341	0.109	0.109	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.005	-0.006	33.947	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.009	-0.001	34.593	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.816	-0.897	31.694	-0.138	-0.138	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.018	0.001	34.345	0.007	0.007	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.038	0.011	36.634	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	PHE	0	-0.013	-0.009	37.594	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.027	0.017	41.299	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.963	0.966	39.777	0.052	0.052	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.017	0.027	36.013	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.004	-0.013	33.151	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.068	-0.033	32.414	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.928	0.953	26.767	0.146	0.146	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.881	0.932	28.905	0.161	0.161	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.069	-0.034	25.579	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.045	0.025	23.772	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.899	-0.948	20.726	-0.260	-0.260	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.933	0.968	16.789	0.286	0.286	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.047	-0.017	21.021	0.011	0.011	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.053	0.031	23.656	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.015	-0.009	25.256	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.074	0.021	27.271	0.007	0.007	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.827	-0.869	26.946	-0.133	-0.133	0.000	0.000	0.000	0.000
90	A	91	MET	0	0.017	0.042	30.032	0.006	0.006	0.000	0.000	0.000	0.000
91	A	92	THR	0	0.023	-0.006	28.740	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	PHE	0	0.065	0.024	32.127	0.006	0.006	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.935	0.952	30.430	0.088	0.088	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.823	0.935	26.782	0.104	0.104	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.073	0.030	34.001	0.006	0.006	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.767	-0.865	36.857	-0.055	-0.055	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.008	-0.016	35.286	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.013	0.013	37.095	0.004	0.004	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.023	-0.005	39.651	0.004	0.004	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.785	0.876	40.011	0.052	0.052	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.028	0.008	39.260	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.837	0.883	42.472	0.038	0.038	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.029	-0.031	45.288	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.015	0.006	44.632	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.818	-0.871	45.934	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.804	-0.888	48.536	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.081	-0.053	50.029	0.002	0.002	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.000	0.004	52.454	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.001	0.010	53.985	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.034	-0.016	56.795	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.809	-0.870	59.630	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.043	-0.022	53.886	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.004	0.010	54.167	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.019	0.001	55.730	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.048	-0.023	57.041	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.001	-0.014	51.086	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.850	0.936	54.114	0.018	0.018	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.016	-0.028	55.676	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.907	0.963	53.448	0.029	0.029	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.008	0.018	48.183	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.052	0.033	52.093	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.031	-0.016	54.328	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	HIS	0	-0.029	-0.026	47.792	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.054	0.022	47.209	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.019	-0.019	42.737	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.015	0.011	46.888	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.021	-0.013	49.632	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.005	0.011	47.421	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.024	-0.015	41.757	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.047	0.047	48.535	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.021	-0.017	48.586	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	PRO	0	0.078	0.046	51.930	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.041	0.004	52.233	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.896	-0.944	55.342	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.722	-0.868	54.034	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.004	-0.011	53.599	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.788	0.880	50.158	0.010	0.010	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.034	-0.012	49.613	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.017	-0.008	50.413	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.895	0.934	47.021	0.017	0.017	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.019	0.007	45.010	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.001	-0.001	45.854	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.039	-0.016	44.571	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	MET	0	-0.010	0.009	38.906	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.021	0.023	41.433	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.010	0.002	39.804	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.007	0.000	38.725	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.028	-0.015	32.697	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.047	0.015	34.405	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.006	-0.001	30.199	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.032	0.000	29.379	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.029	0.020	32.617	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.017	0.018	33.871	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.009	-0.022	32.134	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.005	-0.002	34.132	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.758	-0.857	37.576	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.065	-0.034	40.142	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.061	0.014	39.534	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.764	-0.851	37.891	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.006	0.000	39.097	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.018	0.017	41.699	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.032	-0.031	37.007	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.014	-0.002	36.090	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.006	0.008	38.156	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.010	0.013	40.679	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.005	-0.004	35.888	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.016	0.001	37.991	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	TYR	0	-0.010	-0.013	39.529	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	GLN	0	0.019	0.001	37.700	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.844	-0.899	36.880	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.001	-0.006	38.449	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.917	0.954	41.844	0.022	0.022	0.000	0.000	0.000	0.000
173	A	174	TYR	0	-0.001	0.001	38.700	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.920	0.967	40.801	0.031	0.031	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.765	-0.881	42.780	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.010	0.002	42.517	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.011	-0.009	43.230	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.040	-0.014	36.899	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.791	-0.890	35.785	-0.073	-0.073	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.029	0.002	33.399	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.927	0.972	31.133	0.066	0.066	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.829	0.903	31.110	0.073	0.073	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.076	-0.050	32.163	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.793	-0.880	29.007	-0.047	-0.047	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.021	-0.034	31.397	0.002	0.002	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.850	0.916	30.991	0.020	0.020	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.800	-0.881	25.081	-0.069	-0.069	0.000	0.000	0.000	0.000
188	A	189	ALA	0	-0.001	-0.001	28.829	0.003	0.003	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.025	0.009	31.070	0.003	0.003	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.054	0.031	28.921	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.785	0.884	24.869	0.084	0.084	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.012	-0.003	28.589	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	CYS	0	-0.018	-0.014	31.020	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.029	-0.021	25.038	0.007	0.007	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.023	0.003	28.463	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.045	-0.017	30.120	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.977	0.984	27.267	-0.044	-0.044	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.035	-0.033	27.355	0.007	0.007	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.694	0.853	29.309	0.013	0.013	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.006	-0.002	32.041	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	PHE	0	-0.017	-0.015	33.744	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.825	-0.900	36.495	0.019	0.019	0.000	0.000	0.000	0.000
203	A	204	MET	0	-0.077	-0.043	37.440	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	ASN	0	0.025	0.003	41.442	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.881	-0.951	44.657	0.007	0.007	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.786	-0.888	48.132	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	GLN	0	0.009	0.008	42.877	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.016	-0.004	44.114	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.856	0.923	45.976	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.866	0.935	43.342	0.008	0.008	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.023	-0.022	45.114	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.979	0.978	45.879	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.815	-0.886	48.787	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.008	-0.011	46.058	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.023	0.006	46.421	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.004	0.023	47.836	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	ILE	0	0.011	0.008	50.513	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.017	-0.007	44.867	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.043	-0.020	49.058	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	SER	0	-0.071	-0.032	50.908	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.074	-0.032	49.856	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	ASN	0	0.004	0.001	52.091	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	PRO	0	-0.056	-0.018	47.486	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	ASN	0	0.010	-0.027	49.539	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.012	0.000	45.804	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.754	0.887	41.819	0.043	0.043	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.016	0.032	47.964	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.008	-0.022	51.668	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	VAL	0	0.083	0.032	54.445	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.000	0.000	57.467	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	MET	0	-0.028	-0.017	53.406	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.862	-0.919	55.564	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	234	HIS	0	-0.023	0.010	59.458	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	TYR	0	0.024	0.014	61.936	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.002	-0.006	60.159	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.774	-0.860	61.697	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.037	-0.043	64.856	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.020	-0.020	58.275	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.059	-0.041	59.916	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.899	0.956	61.972	0.017	0.017	0.000	0.000	0.000	0.000
241	A	242	PHE	0	-0.037	-0.016	62.047	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.027	-0.022	54.561	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.921	-0.959	60.194	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	245	MET	0	-0.064	-0.023	62.862	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.034	-0.007	58.691	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	GLY	0	-0.080	-0.029	58.625	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)